tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate

C27H31NO8 — CID 11845998

IUPACtert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C27H31NO8/c1-26(2,3)36-25(32)28-14-19(33-15-16-10-11-17-8-6-7-9-18(17)12-16)13-20(28)22(29)21-23(30)34-27(4,5)35-24(21)31/h6-12,19-21H,13-15H2,1-5H3/t19-,20-/m1/s1
InChIKeyXRVFYUIAOKSPKU-WOJBJXKFSA-N
MW497.54 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 11845998) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate
PubChem CID11845998
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Nametert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C27H31NO8/c1-26(2,3)36-25(32)28-14-19(33-15-16-10-11-17-8-6-7-9-18(17)12-16)13-20(28)22(29)21-23(30)34-27(4,5)35-24(21)31/h6-12,19-21H,13-15H2,1-5H3/t19-,20-/m1/s1
InChIKeyXRVFYUIAOKSPKU-WOJBJXKFSA-N
XLogP3.76
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate (CID 11845998) is tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is XRVFYUIAOKSPKU-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H31NO8/c1-26(2,3)36-25(32)28-14-19(33-15-16-10-11-17-8-6-7-9-18(17)12-16)13-20(28)22(29)21-23(30)34-27(4,5)35-24(21)31/h6-12,19-21H,13-15H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11845998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).